UCSF

ZINC40972454

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 26 No

Popular Name: methyl methyl

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 7.83 -10.81 1 6 0 85 354.337 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 2200 0.30 Functional ≤ 10μM
Z80179-1-O J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 4200 0.29 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 3700 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 2200 0.30 Functional ≤ 10μM
Z80179 Z80179 J82 (Bladder Carcinoma Cells) 4200 0.29 Functional ≤ 10μM
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 3700 0.29 ADME/T ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.